[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

C16H15F2N3O3S — CID 52505117

IUPAC[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
SMILESCOCc1nc(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cs1
InChIInChI=1S/C16H15F2N3O3S/c1-9(24-15(22)11-8-25-13(19-11)7-23-2)14-20-10-5-3-4-6-12(10)21(14)16(17)18/h3-6,8-9,16H,7H2,1-2H3/t9-/m1/s1
InChIKeyPUBIDWHHIRHVHD-SECBINFHSA-N
MW367.38 g/mol
LogP3.95
Rot. Bonds6

About [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 52505117) has the molecular formula C16H15F2N3O3S and a molecular weight of 367.38 g/mol. Its IUPAC name is [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID52505117
Molecular FormulaC16H15F2N3O3S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
SMILESCOCc1nc(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cs1
InChIInChI=1S/C16H15F2N3O3S/c1-9(24-15(22)11-8-25-13(19-11)7-23-2)14-20-10-5-3-4-6-12(10)21(14)16(17)18/h3-6,8-9,16H,7H2,1-2H3/t9-/m1/s1
InChIKeyPUBIDWHHIRHVHD-SECBINFHSA-N
XLogP3.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (CID 52505117) is [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is COCc1nc(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cs1.
What is the InChIKey of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PUBIDWHHIRHVHD-SECBINFHSA-N. The full InChI is InChI=1S/C16H15F2N3O3S/c1-9(24-15(22)11-8-25-13(19-11)7-23-2)14-20-10-5-3-4-6-12(10)21(14)16(17)18/h3-6,8-9,16H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 52505117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).